Information card for entry 2243216

Structure parameters

• Chemical name: (<i>E</i>)-3-(3-Iodophenyl)-1-(4-iodophenyl)prop-2-en-1-one
• Formula: C15 H10 I2 O
• Calculated formula: C15 H10 I2 O
• SMILES: c1(ccc(cc1)I)C(=O)/C=C/c1cc(ccc1)I
• Title of publication: Crystal structure and Hirshfeld surface analysis of (<i>E</i>)-3-(3-iodophenyl)-1-(4-iodophenyl)prop-2-en-1-one
• Authors of publication: Spruce, Kieran J.; Hall, Charlie L.; Potticary, Jason; Pridmore, Natalie E.; Cremeens, Matthew E.; D'ambruoso, Gemma D.; Matsumoto, Masaomi; Warren, Gabrielle I.; Warren, Stephen D.; Hall, Simon R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 1
• Pages of publication: 72 - 76
• a: 7.265 ± 0.0007 Å
• b: 32.864 ± 0.003 Å
• c: 5.8446 ± 0.0006 Å
• α: 90°
• β: 92.277 ± 0.002°
• γ: 90°
• Cell volume: 1394.3 ± 0.2 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200.01 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.273
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes